2-iodo-3-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid

C9H11IO5 — CID 138531773

IUPAC2-iodo-3-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
SMILESCC1(C(=O)O)C2CCC(O2)C1(I)C(=O)O
InChIInChI=1S/C9H11IO5/c1-8(6(11)12)4-2-3-5(15-4)9(8,10)7(13)14/h4-5H,2-3H2,1H3,(H,11,12)(H,13,14)
InChIKeyVOHSYIUPFYMUOP-UHFFFAOYSA-N
MW326.09 g/mol
LogP0.90
Rot. Bonds2

About 2-iodo-3-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid

2-iodo-3-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid (PubChem CID 138531773) has the molecular formula C9H11IO5 and a molecular weight of 326.09 g/mol. Its IUPAC name is 2-iodo-3-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid.

Molecular Properties

Compound Name2-iodo-3-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
PubChem CID138531773
Molecular FormulaC9H11IO5
Molecular Weight326.09 g/mol
Exact Mass325.97
IUPAC Name2-iodo-3-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
SMILESCC1(C(=O)O)C2CCC(O2)C1(I)C(=O)O
InChIInChI=1S/C9H11IO5/c1-8(6(11)12)4-2-3-5(15-4)9(8,10)7(13)14/h4-5H,2-3H2,1H3,(H,11,12)(H,13,14)
InChIKeyVOHSYIUPFYMUOP-UHFFFAOYSA-N
XLogP0.90
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.09
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-iodo-3-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-iodo-3-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The IUPAC name of 2-iodo-3-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid (CID 138531773) is 2-iodo-3-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid.
What is the SMILES notation for 2-iodo-3-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The canonical SMILES for 2-iodo-3-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid is CC1(C(=O)O)C2CCC(O2)C1(I)C(=O)O.
What is the InChIKey of 2-iodo-3-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The InChIKey is VOHSYIUPFYMUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11IO5/c1-8(6(11)12)4-2-3-5(15-4)9(8,10)7(13)14/h4-5H,2-3H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-iodo-3-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
2-iodo-3-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid has a molecular weight of 326.09 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-3-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid is sourced from PubChem (CID 138531773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).